K37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | BR11 | sing | 1.89Å | 1.90Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | BR12 | sing | 1.89Å | 1.90Å | |
| C3 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | BR13 | sing | 1.89Å | 1.90Å | |
| C4 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | BR10 | sing | 1.89Å | 1.90Å | |
| N5 | C6 | sing | 1.39Å | 1.32Å | Aromatic |
| N5 | C9 | sing | 1.37Å | 1.34Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C6 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | N8 | sing | 1.36Å | 1.32Å | Aromatic |
| N8 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.77Å | |
| S | C11 | sing | 1.81Å | 1.81Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 121.4° | 120.4° |
| C2 | C1 | BR11 | 119.1° | 119.8° |
| C1 | C2 | C3 | 119.9° | 120.5° |
| C1 | C2 | BR12 | 119.5° | 119.8° |
| C4 | C1 | BR11 | 119.5° | 119.8° |
| C1 | C4 | C6 | 117.7° | 119.8° |
| C1 | C4 | BR10 | 120.3° | 120.0° |
| C3 | C2 | BR12 | 120.6° | 119.8° |
| C2 | C3 | C7 | 117.6° | 119.8° |
| C2 | C3 | BR13 | 122.4° | 120.1° |
| C7 | C3 | BR13 | 120.0° | 120.1° |
| C3 | C7 | C6 | 122.8° | 119.5° |
| C3 | C7 | N8 | 127.8° | 133.3° |
| C6 | C4 | BR10 | 122.0° | 120.1° |
| C4 | C6 | N5 | 131.1° | 133.8° |
| C4 | C6 | C7 | 120.5° | 120.0° |
| C6 | N5 | C9 | 105.4° | 107.2° |
| C6 | N5 | HN5 | 126.8° | 126.4° |
| N5 | C6 | C7 | 108.4° | 106.1° |
| C9 | N5 | HN5 | 127.8° | 126.4° |
| N5 | C9 | N8 | 112.0° | 109.9° |
| N5 | C9 | S | 125.4° | 125.1° |
| C6 | C7 | N8 | 109.3° | 107.2° |
| C7 | N8 | C9 | 104.9° | 109.6° |
| N8 | C9 | S | 122.5° | 125.1° |
| C9 | S | C11 | 109.8° | 100.0° |
| S | C11 | H111 | 112.1° | 109.5° |
| S | C11 | H112 | 109.8° | 109.5° |
| S | C11 | H113 | 112.1° | 109.5° |
| H111 | C11 | H112 | 112.1° | 109.5° |
| H111 | C11 | H113 | 98.4° | 109.5° |
| H112 | C11 | H113 | 112.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | BR11 | 179.9° | 179.9° |
| C1 | C2 | C3 | BR12 | 178.6° | 179.9° |
| C1 | C2 | C3 | C7 | 0.5° | 0.1° |
| C1 | C2 | C3 | BR13 | 178.5° | 180.0° |
| C2 | C1 | C4 | C6 | 0.1° | 0.1° |
| C2 | C1 | C4 | BR10 | 179.0° | 180.0° |
| C4 | C1 | C2 | C3 | 0.3° | 0.0° |
| C4 | C1 | C2 | BR12 | 178.3° | 179.9° |
| C1 | C4 | C6 | BR10 | 179.1° | 179.9° |
| C1 | C4 | C6 | N5 | 177.9° | 180.0° |
| C1 | C4 | C6 | C7 | 0.2° | 0.1° |
| BR11 | C1 | C2 | C3 | 179.5° | 179.9° |
| BR11 | C1 | C2 | BR12 | 1.8° | 0.0° |
| BR11 | C1 | C4 | C6 | 180.0° | 180.0° |
| BR11 | C1 | C4 | BR10 | 0.8° | 0.0° |
| C2 | C3 | C7 | BR13 | 179.0° | 179.9° |
| C2 | C3 | C7 | C6 | 0.4° | 0.1° |
| C2 | C3 | C7 | N8 | 178.4° | 179.7° |
| BR12 | C2 | C3 | C7 | 178.0° | 180.0° |
| BR12 | C2 | C3 | BR13 | 2.9° | 0.0° |
| C3 | C7 | C6 | C4 | 0.0° | 0.0° |
| C3 | C7 | C6 | N5 | 178.1° | 180.0° |
| C3 | C7 | C6 | N8 | 178.4° | 179.7° |
| C3 | C7 | N8 | C9 | 179.0° | 179.9° |
| BR13 | C3 | C7 | C6 | 178.7° | 180.0° |
| BR13 | C3 | C7 | N8 | 0.6° | 0.3° |
| C4 | C6 | N5 | C7 | 177.8° | 179.9° |
| C4 | C6 | N5 | C9 | 178.9° | 179.9° |
| C4 | C6 | N5 | HN5 | 1.1° | 0.0° |
| C4 | C6 | C7 | N8 | 178.3° | 179.7° |
| BR10 | C4 | C6 | N5 | 1.3° | 0.0° |
| BR10 | C4 | C6 | C7 | 178.9° | 180.0° |
| C6 | N5 | C9 | HN5 | 180.0° | 179.9° |
| N5 | C6 | C7 | N8 | 0.2° | 0.2° |
| C6 | N5 | C9 | N8 | 1.6° | 0.2° |
| C6 | N5 | C9 | S | 177.0° | 180.0° |
| C9 | N5 | C6 | C7 | 1.1° | 0.0° |
| N5 | C9 | N8 | C7 | 1.5° | 0.4° |
| N5 | C9 | N8 | S | 178.7° | 179.8° |
| N5 | C9 | S | C11 | 12.7° | 180.0° |
| HN5 | N5 | C6 | C7 | 178.9° | 179.9° |
| HN5 | N5 | C9 | N8 | 178.4° | 179.7° |
| HN5 | N5 | C9 | S | 3.0° | 0.1° |
| C6 | C7 | N8 | C9 | 0.7° | 0.4° |
| C7 | N8 | C9 | S | 177.2° | 179.9° |
| N8 | C9 | S | C11 | 165.7° | 0.3° |
| C9 | S | C11 | H111 | 54.7° | 60.0° |
| C9 | S | C11 | H112 | 180.0° | 180.0° |
| C9 | S | C11 | H113 | 54.8° | 60.0° |
| S | C11 | H111 | H112 | 124.0° | 120.0° |
| S | C11 | H111 | H113 | 118.0° | 120.0° |
| S | C11 | H112 | H113 | 125.2° | 120.0° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
